material

Li3Tl

ID:

mp-7396

DOI:

10.17188/1287919


Tags: High pressure experimental phase Lithium thallium (3:1)

Material Details

Final Magnetic Moment
-0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-0.228 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
5.01 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.060 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
Te2Mo (mp-602) <0 0 1> <1 1 1> 77.4
Ag (mp-124) <1 0 0> <1 0 0> 89.4
Ag (mp-124) <1 1 0> <1 1 0> 189.5
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 252.7
GaSe (mp-1943) <0 0 1> <1 0 0> 223.4
BN (mp-984) <0 0 1> <1 0 0> 312.7
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 309.5
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 77.4
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 315.9
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 126.4
AlN (mp-661) <1 0 1> <1 1 0> 315.9
MoS2 (mp-1434) <0 0 1> <1 1 0> 315.9
Al (mp-134) <1 1 0> <1 1 0> 189.5
AlN (mp-661) <1 1 0> <1 1 0> 252.7
CeO2 (mp-20194) <1 1 0> <1 1 0> 126.4
CeO2 (mp-20194) <1 1 1> <1 1 0> 252.7
GaAs (mp-2534) <1 1 0> <1 1 0> 189.5
GaAs (mp-2534) <1 1 1> <1 1 1> 232.1
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 252.7
LiGaO2 (mp-5854) <1 0 0> <1 1 1> 309.5
CdTe (mp-406) <1 0 0> <1 0 0> 44.7
CdTe (mp-406) <1 1 0> <1 1 0> 63.2
CdTe (mp-406) <1 1 1> <1 1 1> 77.4
GaN (mp-804) <1 0 0> <1 1 0> 252.7
GaN (mp-804) <1 0 1> <1 1 0> 189.5
GaN (mp-804) <1 1 0> <1 1 0> 252.7
SiC (mp-7631) <0 0 1> <1 0 0> 223.4
SiC (mp-7631) <1 1 0> <1 1 0> 252.7
SiO2 (mp-6930) <1 0 0> <1 1 0> 252.7
DyScO3 (mp-31120) <0 1 1> <1 1 0> 315.9
DyScO3 (mp-31120) <1 0 0> <1 1 0> 189.5
DyScO3 (mp-31120) <1 0 1> <1 0 0> 268.1
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 309.5
MgO (mp-1265) <1 0 0> <1 0 0> 89.4
ZnSe (mp-1190) <1 1 0> <1 1 0> 189.5
ZnSe (mp-1190) <1 1 1> <1 1 1> 232.1
KTaO3 (mp-3614) <1 1 0> <1 1 0> 189.5
TiO2 (mp-2657) <0 0 1> <1 0 0> 44.7
TiO2 (mp-2657) <1 0 0> <1 0 0> 223.4
TiO2 (mp-2657) <1 0 1> <1 0 0> 312.7
TiO2 (mp-2657) <1 1 0> <1 0 0> 178.7
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 223.4
CdS (mp-672) <1 0 0> <1 0 0> 223.4
CdS (mp-672) <1 1 0> <1 1 0> 189.5
LiF (mp-1138) <1 0 0> <1 0 0> 223.4
LiF (mp-1138) <1 1 0> <1 1 0> 189.5
GdScO3 (mp-5690) <0 1 1> <1 1 0> 315.9
GdScO3 (mp-5690) <1 0 0> <1 1 0> 189.5
TePb (mp-19717) <1 0 0> <1 0 0> 44.7
Mg (mp-153) <0 0 1> <1 1 0> 315.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
28 41 41 0 0 0
41 28 41 0 0 0
41 41 28 0 0 0
0 0 0 30 0 0
0 0 0 0 30 0
0 0 0 0 0 30
Compliance Tensor Sij (10-12Pa-1)
-45.3 27.2 27.2 0 0 0
27.2 -45.3 27.2 0 0 0
27.2 27.2 -45.3 0 0 0
0 0 0 33.5 0 0
0 0 0 0 33.5 0
0 0 0 0 0 33.5
Shear Modulus GV
15 GPa
Bulk Modulus KV
37 GPa
Shear Modulus GR
-26 GPa
Bulk Modulus KR
37 GPa
Shear Modulus GVRH
-6 GPa
Bulk Modulus KVRH
37 GPa
Elastic Anisotropy
-7.88
Poisson's Ratio
0.58

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2MgTl (mp-2987) 0.0000 0.000 3
ScAlAg2 (mp-31169) 0.0000 0.000 3
TiInNi2 (mp-22463) 0.0000 0.026 3
HoSnPd2 (mp-30731) 0.0000 0.000 3
TiNi2Sb (mp-10261) 0.0000 0.100 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.063 4
VFeCoGe (mp-1063914) 0.0000 0.000 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
Li3Bi (mp-23222) 0.0000 0.000 2
BiF3 (mp-23301) 0.0000 0.270 2
Ca3Tl (mp-30482) 0.0000 0.056 2
GdMg3 (mp-20534) 0.0000 0.000 2
DyMg3 (mp-1546) 0.0000 0.000 2
Sr (mp-95) 0.0000 0.009 1
Yb (mp-71) 0.0000 0.009 1
Dy (mp-10751) 0.0000 0.139 1
Li (mp-135) 0.0000 0.000 1
La (mp-10023) 0.0000 0.143 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Li_sv Tl_d
Final Energy/Atom
-2.2510 eV
Corrected Energy
-9.0039 eV
-9.0039 eV = -9.0039 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 10052
Submitted by
User remarks:
  • High pressure experimental phase
  • Lithium thallium (3:1)

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)